1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 836188
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CN1CCCCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CN1CCCCC1
• InChI: InChI=1S/C23H33N3O2/c1-28-19-7-5-17(6-8-19)20-15-26(21(27)16-24-11-3-2-4-12-24)22-18-9-13-25(14-10-18)23(20)22/h5-8,18,20,22-23H,2-4,9-16H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: NYJVDGSGMOLCEH-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(piperidin-1-yl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(piperidin-1-ylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6625893
• LogD (pH = 7.4): 0.6868628
• Log P: 1.9382355
• 摩尔折射率: 111.3418 cm^3
• 极化性: 43.65772 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.91
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4